2-methyl-N-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}furan-3-carboxamide

• ChemBase编号: 568687
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2ccc(NC(=O)c3c(occ3)C)cc2)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H22N2O3/c1-13(2)18-5-4-11-22(18)20(24)15-6-8-16(9-7-15)21-19(23)17-10-12-25-14(17)3/h4-10,12-13,18H,11H2,1-3H3,(H,21,23)
• InChIKey: MCCAEVYEEUQJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}furan-3-carboxamide
• IUPAC传统名: N-[4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.210377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3626907
• LogD (pH = 7.4): 3.3626845
• Log P: 3.362691
• 摩尔折射率: 99.8904 cm^3
• 极化性: 36.326366 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4